Browsing by Author "Selatnia, Ilhem"

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    1‐formyl‐3‐phenyl‐5‐aryl‐2‐pyrazoline Derivatives As Corrosion Inhibitors Of Steel In Acidic Medium
    (Oum-El-Bouaghi University, 2018) Sid, Assia; Selatnia, Ilhem
    Quantum chemical calculations and Molecular dynamic (MD) simulations were performed on two synthesized pyrazoline derivatives namely: 1‐Formyl‐3‐phenyl‐5‐(4‐methylphenyl)‐2‐pyrazoline (P1) and 1‐Formyl‐3‐phenyl‐ 5‐(4‐chlorophenyl) ‐2‐pyrazoline (P2) in order to study their reactivity and adsorption behavior towards steel corrosion. Quantum chemical parameters such as EHOMO, ELUMO, energy gap (ΔE), fraction of electron transfers (ΔN) and Fukui index have been studied. Moreover, Molecular dynamics simulation is performed to simulate the best adsorption configuration of the investigated inhibitors on Fe (1 1 0) surface. DFT results indicate that the active sites of the molecules were mainly located on the pyarazoline ring and on the carbonyl group. The binding strength of the studied inhibitor molecules on Fe surface follows the order P1>P2, which is in good agreement with the results of quantum chemical calculations.
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    Synthèse et caractérisation de quelques hétérocycles azotés
    (Université de Larbi Ben M’hidi-Oum Oum El Bouaghi, 2018) Selatnia, Ilhem; Hazourli, Abdelkrim
    Le travail présenté concerne la synthèse, l'évaluation biologique et l'efficacité inhibitrice de corrosion de systèmes hétérocycliques dérivés de la pyrazoline. Ainsi, dans un premier temps, nous avons synthétisé quelques dérivés pyrazoliniques à partir de la cycloaddition d'hydrazine monohydrate aux cétones ?,?-insaturées dans deux différents milieux : éthanol et acide formique. Ensuite, nous nous sommes intéressés à l'évaluation de l'activité biologique de quelques pyrazolines synthétisées. Les résultats obtenus se sont révélés être intéressants pour certains dérivés. Enfin, nous avons étudié l'efficacité inhibitrice de corrosion de quelques pyrazolines préparées. Les résultats obtenus montrent que tous composés testés sont de bons inhibiteurs de corrosion. The work we present is carried about the synthesis, reactivity and biological evaluation and corrosion inhibitory efficacy of heterocyclic systems derived from pyrazoline. Thus, initially, we have synthesized some pyrazoline derivatives from cycloaddition of hydrazine monohydrate to ?, ?-unsaturated ketones in two different media: ethanol and formic acid. In a second time, we were interested in the evaluation of the biological activity of some synthesized pyrazolines. The results obtained have proved to be of interest for certain derivatives. Finally, we studied the inhibitory corrosion efficiency of some pyrazolines. The results obtained show that all the tested compounds are good corrosion inhibitors.